[(1R,2S)-1-(1,3-benzodioxol-5-yl)-2-methyl-3-oxobutyl] 3,4-dimethoxybenzoate
PubChem CID: 23251225
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| Compound Synonyms | CHEMBL3290504 |
|---|---|
| Topological Polar Surface Area | 80.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 551.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P05067 |
| Iupac Name | [(1R,2S)-1-(1,3-benzodioxol-5-yl)-2-methyl-3-oxobutyl] 3,4-dimethoxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C21H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QOWUMGSABYJQDH-MPBGBICISA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.935 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.087 |
| Compound Name | [(1R,2S)-1-(1,3-benzodioxol-5-yl)-2-methyl-3-oxobutyl] 3,4-dimethoxybenzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.097522857142859 |
| Inchi | InChI=1S/C21H22O7/c1-12(13(2)22)20(14-5-8-17-19(9-14)27-11-26-17)28-21(23)15-6-7-16(24-3)18(10-15)25-4/h5-10,12,20H,11H2,1-4H3/t12-,20-/m1/s1 |
| Smiles | C[C@@H]([C@H](C1=CC2=C(C=C1)OCO2)OC(=O)C3=CC(=C(C=C3)OC)OC)C(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Glaucescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Schisandra Neglecta (Plant) Rel Props:Source_db:npass_chem_all